Fenoxycarb_CONF218_octanol

Title:	Fenoxycarb_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351379
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF218_octanol
O	-2.055385	-0.835546	-0.548544
O	3.074010	-2.432303	0.637579
O	-4.059624	3.330206	-0.624250
O	-4.781669	2.178535	1.176816
N	-4.182072	1.126488	-0.743261
C	-3.060347	-0.729837	0.444442
C	-4.314549	-0.214836	-0.228843
C	-0.813053	-1.219683	-0.189469
C	1.808350	-1.990104	0.343166
C	-0.409906	-1.471062	1.117287
C	0.107482	-1.368893	-1.228763
C	0.904736	-1.843807	1.377985
C	1.406618	-1.757336	-0.968169
C	4.155095	-1.744493	0.167544
C	-4.366131	2.208989	0.034563
C	5.311053	-2.481427	-0.061270
C	4.143019	-0.370050	-0.042055
C	-4.195233	4.574924	0.070004
C	6.456604	-1.838970	-0.505268
C	5.295907	0.256989	-0.494223
C	6.454644	-0.468914	-0.731165
C	-3.025916	4.859692	0.984555
H	-3.261569	-1.706966	0.897898
H	-2.754626	-0.043910	1.241946
H	-4.591347	-0.872245	-1.053844
H	-5.133035	-0.253886	0.489163
H	-1.093466	-1.376261	1.949847
H	-0.206934	-1.186156	-2.248873
H	1.215605	-2.030014	2.398395
H	2.102494	-1.882094	-1.788667
H	-3.750930	1.249110	-1.645689
H	5.309158	-3.550960	0.108209
H	3.250409	0.213270	0.145258
H	-5.141151	4.608693	0.612963
H	-4.245837	5.322133	-0.721073
H	7.353531	-2.417946	-0.684303
H	5.282856	1.326841	-0.658382
H	7.347755	0.028304	-1.085788
H	-2.080645	4.830521	0.441378
H	-3.136352	5.860942	1.403024
H	-2.969622	4.158865	1.816775

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.349031
O1	C6	1.416737
O2	C14	1.364830
O2	C9	1.372630
O3	C18	1.431678
O3	C15	1.336080
O4	C15	1.215871
N5	H31	1.007619
N5	C7	1.442680
N5	C15	1.345621
C6	H24	1.095433
C6	H23	1.095853
C6	C7	1.513790
C7	H25	1.090610
C7	H26	1.089485
C8	C10	1.390442
C8	C11	1.396345
C9	C12	1.381583
C9	C13	1.391104
C10	C12	1.391110
C10	H27	1.081387
C11	H28	1.082993
C11	C13	1.380779
C12	H29	1.082843
C13	H30	1.083063
C14	C17	1.390385
C14	C16	1.389844
C16	H32	1.082879
C16	C19	1.386424
C17	C20	1.388087
C17	H33	1.082636
C18	H35	1.089351
C18	C22	1.511555
C18	H34	1.091195
C19	H36	1.082472
C19	C21	1.388556
C20	H37	1.082452
C20	C21	1.387713
C21	H38	1.081957
C22	H39	1.090610
C22	H41	1.089457
C22	H40	1.090786

Solvation input


CPCM Dielectric	-0.02917748Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02865505	Eh
Nuclear Repulsion	1654.57476720	Eh
Electronic Energy	-2669.60342225	Eh
One Electron Energy	-4667.26612273	Eh
Two Electron Energy	1997.66270048	Eh
Potential Energy	-2025.67433279	Eh
Kinetic Energy	1010.64567773	Eh
Virial Ratio	2.00433681
Dispersion correction	-0.015985400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25139	6.25033	-0.00106
y	11.75086	-11.36291	0.38795
z	1.37100	-2.26102	-0.89001
μ [Debye]			2.46781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02865505	Eh
Final Single Point Energy	-1015.04464045
CPCM Dielectric	-0.02917748	Eh
Nuclear Repulsion	1654.5747672	Eh
Dispersion correction	-0.015985400	Eh

Report data

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